PubChemLite - Dasatinib (C22H26ClN7O2S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)CCO

InChI

InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)

InChIKey

ZBNZXTGUTAYRHI-UHFFFAOYSA-N

Compound name

N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	488.16301	212.6
[M+Na]+	510.14495	225.0
[M+NH4]+	505.18955	217.2
[M+K]+	526.11889	218.3
[M-H]-	486.14845	217.7
[M+Na-2H]-	508.13040	219.5
[M]+	487.15518	216.2
[M]-	487.15628	216.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.16301

212.6

[M+Na]+

510.14495

225.0

[M+NH4]+

505.18955

217.2

[M+K]+

526.11889

218.3

[M-H]-

486.14845

217.7

[M+Na-2H]-

508.13040

219.5

[M]+

487.15518

216.2

[M]-

487.15628

216.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Dasatinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe